1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carbohydrazide

C13H18N6OS — CID 63583266

IUPAC1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCN(Cc2ccsc2)C2CC2)nn1
InChIInChI=1S/C13H18N6OS/c14-15-13(20)12-8-19(17-16-12)5-4-18(11-1-2-11)7-10-3-6-21-9-10/h3,6,8-9,11H,1-2,4-5,7,14H2,(H,15,20)
InChIKeyZLPUOIMRUWQLMV-UHFFFAOYSA-N
MW306.39 g/mol
LogP0.61
Rot. Bonds7

About 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carbohydrazide

1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carbohydrazide (PubChem CID 63583266) has the molecular formula C13H18N6OS and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carbohydrazide
PubChem CID63583266
Molecular FormulaC13H18N6OS
Molecular Weight306.39 g/mol
Exact Mass306.13
IUPAC Name1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCN(Cc2ccsc2)C2CC2)nn1
InChIInChI=1S/C13H18N6OS/c14-15-13(20)12-8-19(17-16-12)5-4-18(11-1-2-11)7-10-3-6-21-9-10/h3,6,8-9,11H,1-2,4-5,7,14H2,(H,15,20)
InChIKeyZLPUOIMRUWQLMV-UHFFFAOYSA-N
XLogP0.61
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carbohydrazide (CID 63583266) is 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carbohydrazide is NNC(=O)c1cn(CCN(Cc2ccsc2)C2CC2)nn1.
What is the InChIKey of 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carbohydrazide?
The InChIKey is ZLPUOIMRUWQLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6OS/c14-15-13(20)12-8-19(17-16-12)5-4-18(11-1-2-11)7-10-3-6-21-9-10/h3,6,8-9,11H,1-2,4-5,7,14H2,(H,15,20).
What are the key properties of 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carbohydrazide?
1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carbohydrazide has a molecular weight of 306.39 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 63583266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).